CID 472286

Boc-lys[(-co(ch2)co-)]-phe-phe-lys-

Structural Information

Molecular Formula
C38H53N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C38H53N7O8/c1-38(2,3)53-37(52)45-28-19-11-13-21-41-32(47)24-31(46)40-20-12-10-18-27(33(39)48)42-35(50)29(22-25-14-6-4-7-15-25)44-36(51)30(43-34(28)49)23-26-16-8-5-9-17-26/h4-9,14-17,27-30H,10-13,18-24H2,1-3H3,(H2,39,48)(H,40,46)(H,41,47)(H,42,50)(H,43,49)(H,44,51)(H,45,52)/t27-,28-,29-,30-/m0/s1
InChIKey
YCXKBXHIIFJWRG-KRCBVYEFSA-N
Compound name
tert-butyl N-[(2S,5S,8S,22S)-2,5-dibenzyl-8-carbamoyl-3,6,14,16,23-pentaoxo-1,4,7,13,17-pentazacyclotricos-22-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.39557 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.402846 267.3
[M+Na]+ 758.384788 270.7
[M-H]- 734.388294 256.5
[M+NH4]+ 753.429393 264.2
[M+K]+ 774.358728 249.9
[M+H-H2O]+ 718.392830 232.8
[M+HCOO]- 780.393771 265.3
[M+CH3COO]- 794.409421 269.9
[M+Na-2H]- 756.370236 273.7
[M]+ 735.39502142 276.5
[M]- 735.39611858 276.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.